CID 156961742

Undecanedioylcarnitine

Structural Information

Molecular Formula
C18H34NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCC(=O)O
InChI
InChI=1S/C18H33NO6/c1-19(2,3)14-15(13-17(22)23)25-18(24)12-10-8-6-4-5-7-9-11-16(20)21/h15H,4-14H2,1-3H3,(H-,20,21,22,23)/p+1
InChIKey
AIPDYTVRMUCXDC-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(10-carboxydecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.23862 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.24590 195.9
[M+Na]+ 383.22784 203.5
[M-H]- 359.23134 196.0
[M+NH4]+ 378.27244 200.7
[M+K]+ 399.20178 196.8
[M+H-H2O]+ 343.23588 184.7
[M+HCOO]- 405.23682 205.0
[M+CH3COO]- 419.25247 210.0
[M+Na-2H]- 381.21329 188.2
[M]+ 360.23807 194.5
[M]- 360.23917 194.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.